49 results on '"Goedecker, Stefan"'
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2. First-principles equation of state of CHON resin for inertial confinement fusion applications
3. Missing theoretical evidence for conventional room-temperature superconductivity in low-enthalpy structures of carbonaceous sulfur hydrides
4. Novel polymorphs and polytypes of lithium chloride from structure predictions based on charge equilibration via neural network technique
5. Large-scale structure prediction of near-stoichiometric magnesium oxide based on a machine-learned interatomic potential: Crystalline phases and oxygen-vacancy ordering
6. Nonexistence of the decahedral Si20H20 cage: Levinthal's paradox revisited
7. Finding Reaction Pathways with Optimal Atomic Index Mappings
8. Controlled switching of a single CuPc molecule on Cu(111) at low temperature
9. Towards bipolar tin monoxide: Revealing unexplored dopants
10. Emergence of hidden phases of methylammonium lead iodide (CH3NH3PbI3) upon compression
11. Influence of an external electric field on the potential-energy surface of alkali-metal-decorated C60
12. Surface reconstruction of fluorites in vacuum and aqueous environment
13. Interplay between structure and superconductivity: Metastable phases of phosphorus under pressure
14. High accuracy and transferability of a neural network potential through charge equilibration for calcium fluoride
15. Ultralow Thermal Conductivity in Full Heusler Semiconductors
16. Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
17. Interatomic potentials for ionic systems with density functional accuracy based on charge densities obtained by a neural network
18. Low-density silicon allotropes for photovoltaic applications
19. Energetic and vibrational analysis of hydrogenated siliconmvacancies above saturation
20. Comment on “Towards Direct-Gap Silicon Phases by the Inverse Band Structure Design Approach”
21. Relation between the Dynamics of Glassy Clusters and Characteristic Features of their Energy Landscape
22. Boron aggregation in the ground states of boron-carbon fullerenes
23. Conducting Boron Sheets Formed by the Reconstruction of theα-Boron (111) Surface
24. Electrostatic interactions with dielectric samples in scanning probe microscopies
25. Thermodynamic stability of alkali-metal–zinc double-cation borohydrides at low temperatures
26. Carbon structures and defect planes in diamond at high pressure
27. Low-Energy Polymeric Phases of Alanates
28. Low-energy structures of zinc borohydride Zn(BH4)2
29. Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
30. Multiscale approach for simulations of Kelvin probe force microscopy with atomic resolution
31. Novel Structural Motifs in Low Energy Phases ofLiAlH4
32. Raman activity ofsp3carbon allotropes under pressure: A density functional theory study
33. High-Pressure Structures of Disilane and Their Superconducting Properties
34. Crystal Structure of Cold Compressed Graphite
35. Energy Landscape of Fullerene Materials: A Comparison of Boron to Boron Nitride and Carbon
36. Low-energy boron fullerenes: Role of disorder and potential synthesis pathways
37. First-principles prediction of stable SiC cage structures and their synthesis pathways
38. Energy landscape of silicon systems and its description by force fields, tight binding schemes, density functional methods, and quantum Monte Carlo methods
39. Structural metastability of endohedral silicon fullerenes
40. Structure of large gold clusters obtained by global optimization using the minima hopping method
41. Ubiquitous Mechanisms of Energy Dissipation in Noncontact Atomic Force Microscopy
42. Bell-Evans-Polanyi principle for molecular dynamics trajectories and its implications for global optimization
43. Erratum: Questioning the existence of a unique ground-state structure for Si clusters [Phys. Rev. B75, 085411 (2007)]
44. Questioning the existence of a unique ground-state structure for Si clusters
45. Global Minimum Determination of the Born-Oppenheimer Surface within Density Functional Theory
46. A Fourfold Coordinated Point Defect in Silicon
47. Improved tensor-product expansions for the two-particle density matrix
48. Linear scaling relaxation of the atomic positions in nanostructures
49. Linear scaling electronic structure methods
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